4V24
Sphingosine kinase 1 in complex with PF-543
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-07-06 |
| Detector | DECTRIS PIXEL |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 86.570, 60.549, 89.592 |
| Unit cell angles | 90.00, 107.17, 90.00 |
Refinement procedure
| Resolution | 85.600 - 1.800 |
| R-factor | 0.18288 |
| Rwork | 0.182 |
| R-free | 0.21033 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3vzb |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.493 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.630 | 1.830 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.110 | 0.960 |
| Number of reflections | 82290 | |
| <I/σ(I)> | 11 | 1.8 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 6.6 | 6.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.5 | 37.5% MPD, 0. 1 M BISTRIS PH 5.5 AND 0.1 M AMMONIUM ACETATE |
